1-hexyl-5-methoxy-4-oxopyridine-2-carboxylic acid

C13H19NO4 — CID 114201566

IUPAC1-hexyl-5-methoxy-4-oxopyridine-2-carboxylic acid
SMILESCCCCCCn1cc(OC)c(=O)cc1C(=O)O
InChIInChI=1S/C13H19NO4/c1-3-4-5-6-7-14-9-12(18-2)11(15)8-10(14)13(16)17/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyYOIVNATUVVUZLK-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.14
Rot. Bonds7

About 1-hexyl-5-methoxy-4-oxopyridine-2-carboxylic acid

1-hexyl-5-methoxy-4-oxopyridine-2-carboxylic acid (PubChem CID 114201566) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 1-hexyl-5-methoxy-4-oxopyridine-2-carboxylic acid.

Molecular Properties

Compound Name1-hexyl-5-methoxy-4-oxopyridine-2-carboxylic acid
PubChem CID114201566
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name1-hexyl-5-methoxy-4-oxopyridine-2-carboxylic acid
SMILESCCCCCCn1cc(OC)c(=O)cc1C(=O)O
InChIInChI=1S/C13H19NO4/c1-3-4-5-6-7-14-9-12(18-2)11(15)8-10(14)13(16)17/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyYOIVNATUVVUZLK-UHFFFAOYSA-N
XLogP2.14
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-5-methoxy-4-oxopyridine-2-carboxylic acid?
The IUPAC name of 1-hexyl-5-methoxy-4-oxopyridine-2-carboxylic acid (CID 114201566) is 1-hexyl-5-methoxy-4-oxopyridine-2-carboxylic acid.
What is the SMILES notation for 1-hexyl-5-methoxy-4-oxopyridine-2-carboxylic acid?
The canonical SMILES for 1-hexyl-5-methoxy-4-oxopyridine-2-carboxylic acid is CCCCCCn1cc(OC)c(=O)cc1C(=O)O.
What is the InChIKey of 1-hexyl-5-methoxy-4-oxopyridine-2-carboxylic acid?
The InChIKey is YOIVNATUVVUZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-3-4-5-6-7-14-9-12(18-2)11(15)8-10(14)13(16)17/h8-9H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 1-hexyl-5-methoxy-4-oxopyridine-2-carboxylic acid?
1-hexyl-5-methoxy-4-oxopyridine-2-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-5-methoxy-4-oxopyridine-2-carboxylic acid is sourced from PubChem (CID 114201566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).